5-[2-(3-chloro-4-fluorophenoxy)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 849142
• 分子式: C15H13ClFN3O4
• 平均质量: 353.7328232
• 单一同位素质量: 353.05786181
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)COc1cc(c(cc1)F)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H13ClFN3O4/c16-9-5-8(1-2-10(9)17)24-6-12(21)20-4-3-11-13(19-7-18-11)14(20)15(22)23/h1-2,5,7,14H,3-4,6H2,(H,18,19)(H,22,23)
• InChIKey: RCPHWJKHKDBBLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-chloro-4-fluorophenoxy)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[2-(3-chloro-4-fluorophenoxy)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(3-chloro-4-fluorophenoxy)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7784986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30357203
• LogD (pH = 7.4): -1.5511862
• Log P: -0.17161645
• 摩尔折射率: 81.5654 cm^3
• 极化性: 31.280039 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.56
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4